Python package for 3D joint hypocenter-velocity inversion on tetrahedral meshes: Parallel implementation and practical considerations

2022 ◽  
Author(s):  
Maher Nasr ◽  
Bernard Giroux ◽  
J. Christian Dupuis
Keyword(s):  
Parallel Implementation ◽  
Velocity Inversion ◽  
Tetrahedral Meshes ◽  
Python Package

scholarly journals Computational improvements to multiscale geographically weighted regression

2019 ◽  
Author(s):  
Ziqi Li ◽  
Alexander Stewart Fotheringham
Keyword(s):  
Geographically Weighted Regression ◽  
Parallel Implementation ◽  
Additive Model ◽  
Large Datasets ◽  
Computational Method ◽  
Weighted Regression ◽  
Multi Scale ◽  
Single Scale ◽  
Gwr Model ◽  
Python Package

Geographically Weighted Regression (GWR) has been broadly used in various fields to model spatially non-stationary relationships. Multi-scale Geographically Weighted Regression (MGWR) is a recent advancement to the classic GWR model. MGWR is superior in capturing multi-scale processes over the traditional single-scale GWR model by using different bandwidths for each covariate. However, the multiscale property of MGWR brings additional computation costs. The calibration process of MGWR involves iterative back-fitting under the additive model (AM) framework. Currently, MGWR can only be applied on small datasets within a tolerable time and is prohibitive on moderately large datasets (greater than 5,000 observations). In this paper, we propose a parallel implementation that has crucial computational improvements to MGWR calibration. This improved computational method reduces both memory footprint and runtime to allow MGWR modelling to be applied to moderate-to-large datasets (up to 100,000 observations). These improvements are integrated into the mgwr python package and MGWR 2.0 software, both of which are freely available to download.

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

2019 ◽  
Author(s):  
Frédéric Célerse ◽  
Louis Lagardere ◽  
Étienne Derat ◽  
Jean-Philip Piquemal
Keyword(s):  
Molecular Dynamics ◽  
Parallel Implementation ◽  
Steered Molecular Dynamics ◽  
Massively Parallel

This paper is dedicated to the massively parallel implementation of Steered Molecular Dynamics in the Tinker-HP softwtare. It allows for direct comparisons of polarizable and non-polarizable simulations of realistic systems.

Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems

2019 ◽  
Author(s):  
Frédéric Célerse ◽  
Louis Lagardere ◽  
Étienne Derat ◽  
Jean-Philip Piquemal
Keyword(s):  
Molecular Dynamics ◽  
Parallel Implementation ◽  
Steered Molecular Dynamics ◽  
Massively Parallel

This paper is dedicated to the massively parallel implementation of Steered Molecular Dynamics in the Tinker-HP softwtare. It allows for direct comparisons of polarizable and non-polarizable simulations of realistic systems.

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